Information card for entry 1557164

Structure parameters

• Formula: C54 H72 Cl2 N2 O4 Ti
• Calculated formula: C54 H72 Cl2 N2 O4 Ti
• Title of publication: Use of titanocalix[4]arenes in the ring opening polymerization of cyclic esters
• Authors of publication: Sun, Ziyue; Zhao, Yanxia; Santoro, Orlando; Elsegood, Mark R. J.; Bedwell, Elizabeth V.; Zahra, Khadisha; Walton, Alex; Redshaw, Carl
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1619 - 1639
• a: 43.9803 ± 0.0004 Å
• b: 12.41683 ± 0.00017 Å
• c: 19.4608 ± 0.0002 Å
• α: 90°
• β: 94.9954 ± 0.001°
• γ: 90°
• Cell volume: 10587.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No